(2S,11S)-N-[(2R)-1-[(3-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide

C32H32N4O4 — CID 124861707

About (2S,11S)-N-[(2R)-1-[(3-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide

(2S,11S)-N-[(2R)-1-[(3-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide (PubChem CID 124861707) has the molecular formula C32H32N4O4 and a molecular weight of 536.63 g/mol. Its IUPAC name is (2S,11S)-N-[(2R)-1-[(3-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide.

Molecular Properties

• Compound Name: (2S,11S)-N-[(2R)-1-[(3-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
• PubChem CID: 124861707
• Molecular Formula: C32H32N4O4
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.24
• IUPAC Name: (2S,11S)-N-[(2R)-1-[(3-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
• SMILES: COc1cccc(CNC(=O)[C@H](NC(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H]3c4ccccc4C(=O)N32)C(C)C)c1
• InChI: InChI=1S/C32H32N4O4/c1-18(2)27(31(38)33-17-19-9-8-10-20(15-19)40-3)35-30(37)26-16-24-21-11-6-7-14-25(21)34-28(24)29-22-12-4-5-13-23(22)32(39)36(26)29/h4-15,18,26-27,29,34H,16-17H2,1-3H3,(H,33,38)(H,35,37)/t26-,27+,29-/m0/s1
• InChIKey: JCELTDPSVINWFF-GKRYNVPLSA-N
• XLogP: 4.10
• TPSA: 103.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,11S)-N-[(2R)-1-[(3-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide?

The IUPAC name of (2S,11S)-N-[(2R)-1-[(3-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide (CID 124861707) is (2S,11S)-N-[(2R)-1-[(3-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide.

What is the SMILES notation for (2S,11S)-N-[(2R)-1-[(3-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide?

The canonical SMILES for (2S,11S)-N-[(2R)-1-[(3-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide is COc1cccc(CNC(=O)[C@H](NC(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H]3c4ccccc4C(=O)N32)C(C)C)c1.

What is the InChIKey of (2S,11S)-N-[(2R)-1-[(3-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide?

The InChIKey is JCELTDPSVINWFF-GKRYNVPLSA-N. The full InChI is InChI=1S/C32H32N4O4/c1-18(2)27(31(38)33-17-19-9-8-10-20(15-19)40-3)35-30(37)26-16-24-21-11-6-7-14-25(21)34-28(24)29-22-12-4-5-13-23(22)32(39)36(26)29/h4-15,18,26-27,29,34H,16-17H2,1-3H3,(H,33,38)(H,35,37)/t26-,27+,29-/m0/s1.

What are the key properties of (2S,11S)-N-[(2R)-1-[(3-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide?

(2S,11S)-N-[(2R)-1-[(3-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide has a molecular weight of 536.63 g/mol, XLogP of 4.10, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,11S)-N-[(2R)-1-[(3-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide is sourced from PubChem (CID 124861707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).